3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C13H13ClFN3OS — CID 26871070

IUPAC3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@@H](C)Oc2ccc(F)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H13ClFN3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(15)7-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,17,20)/t8-/m1/s1
InChIKeyCDIFJRTZLBYUOI-MRVPVSSYSA-N
MW313.79 g/mol
LogP4.06
Rot. Bonds5

About 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 26871070) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID26871070
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c([C@@H](C)Oc2ccc(F)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H13ClFN3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(15)7-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,17,20)/t8-/m1/s1
InChIKeyCDIFJRTZLBYUOI-MRVPVSSYSA-N
XLogP4.06
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 6933056
3-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3758469
3-[(1R)-1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40622369
3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40642170
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19640988
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19640976
2,4-dichloro-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2959308
3-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 17060534
methyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17307149
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 17376790
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640767

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 26871070) is 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c([C@@H](C)Oc2ccc(F)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CDIFJRTZLBYUOI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS/c1-3-6-18-12(16-17-13(18)20)8(2)19-11-5-4-9(15)7-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,17,20)/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 313.79 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 26871070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).